#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/86/2218600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218600
loop_
_publ_author_name
'Lee, Dong-Heon'
'Park, Gyungse'
_publ_section_title
;Poly[bis(N,N-dimethylformamide)tris(μ₄-trans-stilbene-4,4'-dicarboxylato)tricadmium(II)]:
 a two-dimensional network with an unusual 3⁶ topology
;
_journal_coeditor_code           BG2189
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m861
_journal_page_last               m862
_journal_paper_doi               10.1107/S1600536808016267
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd3 (C16 H10 O4)3 (C3 H7 N1 O1)2]'
_chemical_formula_moiety         'C54 H44 Cd3 N2 O14'
_chemical_formula_sum            'C54 H44 Cd3 N2 O14'
_chemical_formula_weight         1282.11
_chemical_name_systematic
;
Poly[bis(N,N-dimethylformamide)tris(μ₄-trans-stilbene-4,4'-
dicarboxylato)tricadmium(II)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.4881(5)
_cell_length_b                   16.4881(5)
_cell_length_c                   16.7919(10)
_cell_measurement_reflns_used    6604
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.87
_cell_volume                     3953.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0995P)²+4.8382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                1782
_reflns_number_total             2105
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2218600
_cod_database_fobs_code          2218600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.0000 1.0000 1.0000 0.0302(2) Uani d S 1
Cd Cd2 0.0000 1.0000 0.79310(3) 0.0424(2) Uani d S 1
O O1 0.1245(2) 1.0679(2) 0.9162(2) 0.0521(7) Uani d . 1
O O2 0.1222(2) 1.1401(2) 0.8067(2) 0.0599(9) Uani d . 1
C C1 0.1562(3) 1.1402(3) 0.8740(3) 0.0458(9) Uani d . 1
C C2 0.2391(3) 1.2283(3) 0.9015(3) 0.0579(12) Uani d . 1
C C3 0.2624(5) 1.3134(4) 0.8665(4) 0.0748(17) Uani d . 1
H H3A 0.2259 1.3142 0.8238 0.090 Uiso calc R 1
C C4 0.3368(6) 1.3965(5) 0.8918(5) 0.109(3) Uani d . 1
H H4A 0.3496 1.4531 0.8677 0.131 Uiso calc R 1
C C5 0.3911(6) 1.3967(5) 0.9510(5) 0.112(3) Uani d U 1
C C6 0.4698(8) 1.4929(7) 0.9730(7) 0.138(4) Uani d U 1
H H6 0.4748 1.5449 0.9456 0.166 Uiso calc R 1
C C7 0.3714(7) 1.3114(7) 0.9864(6) 0.133(4) Uani d U 1
H H7A 0.4095 1.3120 1.0283 0.159 Uiso calc R 1
C C8 0.2968(5) 1.2260(5) 0.9610(4) 0.099(3) Uani d U 1
H H8A 0.2859 1.1690 0.9831 0.118 Uiso calc R 1
O O1S 0.0000 1.0000 0.6625(11) 0.186(4) Uani d SU 1
N N1S 0.106(2) 1.082(2) 0.5571(18) 0.188(5) Uani d PDU 0.33
C C1S 0.067(4) 1.086(4) 0.625(2) 0.190(6) Uani d PDU 0.33
H H1S 0.0825 1.1436 0.6479 0.228 Uiso calc PR 0.33
C C2S 0.136(3) 1.014(3) 0.547(3) 0.188(5) Uani d PDU 0.33
H H2S1 0.1426 0.9916 0.5985 0.282 Uiso calc PR 0.33
H H2S2 0.1958 1.0429 0.5194 0.282 Uiso calc PR 0.33
H H2S3 0.0899 0.9616 0.5156 0.282 Uiso calc PR 0.33
C C3S 0.144(3) 1.160(3) 0.502(2) 0.190(5) Uani d PDU 0.33
H H3S1 0.0964 1.1771 0.4909 0.284 Uiso calc PR 0.33
H H3S2 0.1615 1.1420 0.4531 0.284 Uiso calc PR 0.33
H H3S3 0.1980 1.2129 0.5257 0.284 Uiso calc PR 0.33
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O1 3_465 12_667 180.00(13)
O1 Cd1 O1 3_465 2_675 85.62(14)
O1 Cd1 O1 12_667 2_675 94.38(14)
O1 Cd1 O1 3_465 . 85.62(14)
O1 Cd1 O1 12_667 . 94.38(14)
O1 Cd1 O1 2_675 . 85.62(14)
O1 Cd1 O1 3_465 11_457 94.38(14)
O1 Cd1 O1 12_667 11_457 85.62(14)
O1 Cd1 O1 2_675 11_457 180.0000(10)
O1 Cd1 O1 . 11_457 94.38(14)
O1 Cd1 O1 3_465 10_577 94.38(14)
O1 Cd1 O1 12_667 10_577 85.62(14)
O1 Cd1 O1 2_675 10_577 94.38(14)
O1 Cd1 O1 . 10_577 180.0000(10)
O1 Cd1 O1 11_457 10_577 85.62(14)
O1 Cd1 Cd2 3_465 10_577 128.30(9)
O1 Cd1 Cd2 12_667 10_577 51.70(9)
O1 Cd1 Cd2 2_675 10_577 128.30(9)
O1 Cd1 Cd2 . 10_577 128.30(9)
O1 Cd1 Cd2 11_457 10_577 51.70(9)
O1 Cd1 Cd2 10_577 10_577 51.70(9)
O1 Cd1 Cd2 3_465 . 51.70(9)
O1 Cd1 Cd2 12_667 . 128.30(9)
O1 Cd1 Cd2 2_675 . 51.70(9)
O1 Cd1 Cd2 . . 51.70(9)
O1 Cd1 Cd2 11_457 . 128.30(9)
O1 Cd1 Cd2 10_577 . 128.30(9)
Cd2 Cd1 Cd2 10_577 . 180.0
O2 Cd2 O2 . 2_675 118.93(3)
O2 Cd2 O2 . 3_465 118.93(3)
O2 Cd2 O2 2_675 3_465 118.93(3)
O2 Cd2 O1S . . 95.98(9)
O2 Cd2 O1S 2_675 . 95.98(9)
O2 Cd2 O1S 3_465 . 95.98(9)
O2 Cd2 Cd1 . . 84.02(9)
O2 Cd2 Cd1 2_675 . 84.02(9)
O2 Cd2 Cd1 3_465 . 84.02(9)
O1S Cd2 Cd1 . . 180.000(4)
C1 O1 Cd1 . . 131.5(3)
C1 O2 Cd2 . . 105.6(3)
O1 C1 O2 . . 122.1(4)
O1 C1 C2 . . 119.8(4)
O2 C1 C2 . . 118.1(4)
C3 C2 C8 . . 119.0(5)
C3 C2 C1 . . 120.9(5)
C8 C2 C1 . . 120.1(5)
C4 C3 C2 . . 122.4(7)
C4 C3 H3A . . 118.8
C2 C3 H3A . . 118.8
C5 C4 C3 . . 119.8(7)
C5 C4 H4A . . 120.1
C3 C4 H4A . . 120.1
C4 C5 C7 . . 119.5(6)
C4 C5 C6 . . 114.1(8)
C7 C5 C6 . . 126.4(8)
C6 C6 C5 10_687 . 123.3(13)
C6 C6 H6 10_687 . 118.4
C5 C6 H6 . . 118.4
C8 C7 C5 . . 121.7(7)
C8 C7 H7A . . 119.1
C5 C7 H7A . . 119.1
C7 C8 C2 . . 117.4(7)
C7 C8 H8A . . 121.3
C2 C8 H8A . . 121.3
C1S O1S C1S 2_675 3_465 102(3)
C1S O1S C1S 2_675 . 102(3)
C1S O1S C1S 3_465 . 102(3)
C1S O1S Cd2 2_675 . 116(2)
C1S O1S Cd2 3_465 . 116(2)
C1S O1S Cd2 . . 116(2)
C1S N1S C3S . . 120.7(11)
C1S N1S C2S . . 120.1(11)
C3S N1S C2S . . 116.8(10)
N1S C1S O1S . . 119(4)
N1S C1S H1S . . 120.4
O1S C1S H1S . . 120.4
N1S C2S H2S1 . . 109.5
N1S C2S H2S2 . . 109.5
H2S1 C2S H2S2 . . 109.5
N1S C2S H2S3 . . 109.5
H2S1 C2S H2S3 . . 109.5
H2S2 C2S H2S3 . . 109.5
N1S C3S H3S1 . . 109.5
N1S C3S H3S2 . . 109.5
H3S1 C3S H3S2 . . 109.5
N1S C3S H3S3 . . 109.5
H3S1 C3S H3S3 . . 109.5
H3S2 C3S H3S3 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 3_465 2.269(3)
Cd1 O1 12_667 2.269(3)
Cd1 O1 2_675 2.269(3)
Cd1 O1 . 2.269(3)
Cd1 O1 11_457 2.269(3)
Cd1 O1 10_577 2.269(3)
Cd1 Cd2 10_577 3.4742(5)
Cd1 Cd2 . 3.4742(5)
Cd2 O2 . 2.189(3)
Cd2 O2 2_675 2.189(3)
Cd2 O2 3_465 2.189(3)
Cd2 O1S . 2.193(19)
O1 C1 . 1.255(5)
O2 C1 . 1.262(6)
C1 C2 . 1.484(6)
C2 C3 . 1.386(8)
C2 C8 . 1.394(8)
C3 C4 . 1.373(9)
C3 H3A . 0.9400
C4 C5 . 1.336(12)
C4 H4A . 0.9400
C5 C7 . 1.408(13)
C5 C6 . 1.509(12)
C6 C6 10_687 1.279(19)
C6 H6 . 0.9400
C7 C8 . 1.395(10)
C7 H7A . 0.9400
C8 H8A . 0.9400
O1S C1S 2_675 1.43(4)
O1S C1S 3_465 1.43(4)
O1S C1S . 1.43(4)
N1S C1S . 1.323(9)
N1S C3S . 1.445(9)
N1S C2S . 1.448(9)
C1S H1S . 0.9400
C2S H2S1 . 0.9700
C2S H2S2 . 0.9700
C2S H2S3 . 0.9700
C3S H3S1 . 0.9700
C3S H3S2 . 0.9700
C3S H3S3 . 0.9700
